butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

C17H24F3NO4 — CID 69043741

IUPACbutan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)O.CCC(C)Oc1nc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H14F3NO3.C4H10O/c1-3-8(2)20-12-9(5-7-11(18)19)4-6-10(17-12)13(14,15)16;1-3-4(2)5/h4-8H,3H2,1-2H3,(H,18,19);4-5H,3H2,1-2H3/b7-5+;
InChIKeyLGCJTUKKKSHDIL-GZOLSCHFSA-N
MW363.38 g/mol
LogP4.15
Rot. Bonds6

About butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid

butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 69043741) has the molecular formula C17H24F3NO4 and a molecular weight of 363.38 g/mol. Its IUPAC name is butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Namebutan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID69043741
Molecular FormulaC17H24F3NO4
Molecular Weight363.38 g/mol
Exact Mass363.17
IUPAC Namebutan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)O.CCC(C)Oc1nc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H14F3NO3.C4H10O/c1-3-8(2)20-12-9(5-7-11(18)19)4-6-10(17-12)13(14,15)16;1-3-4(2)5/h4-8H,3H2,1-2H3,(H,18,19);4-5H,3H2,1-2H3/b7-5+;
InChIKeyLGCJTUKKKSHDIL-GZOLSCHFSA-N
XLogP4.15
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid (CID 69043741) is butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is CCC(C)O.CCC(C)Oc1nc(C(F)(F)F)ccc1/C=C/C(=O)O.
What is the InChIKey of butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is LGCJTUKKKSHDIL-GZOLSCHFSA-N. The full InChI is InChI=1S/C13H14F3NO3.C4H10O/c1-3-8(2)20-12-9(5-7-11(18)19)4-6-10(17-12)13(14,15)16;1-3-4(2)5/h4-8H,3H2,1-2H3,(H,18,19);4-5H,3H2,1-2H3/b7-5+;.
What are the key properties of butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid?
butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 363.38 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;(E)-3-[2-butan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 69043741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).